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N-(Methylcarbamoyl)-2-[2-nitro-4-(1-pyrrolidinylsulfonyl)phenoxy]acetamide
CNC(=O)NC(=O)COc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N2CCCC2
InChI=1S/C14H18N4O7S/c1-15-14(20)16-13(19)9-25-12-5-4-10(8-11(12)18(21)22)26(23,24)17-6-2-3-7-17/h4-5,8H,2-3,6-7,9H2,1H3,(H2,15,16,19,20)
GPGYSKJJAPIYGK-UHFFFAOYSA-N
CSID:4328724, http://www.chemspider.com/Chemical-Structure.4328724.html (accessed 18:13, May 16, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.76 (Adapted Stein & Brown method) Melting Pt (deg C): 279.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.63E-015 (Modified Grain method) Subcooled liquid VP: 5.56E-012 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 242.7 log Kow used: 0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.353 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.40E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.808E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.93 (KowWin est) Log Kaw used: -15.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3905 Biowin2 (Non-Linear Model) : 0.0608 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1176 (months ) Biowin4 (Primary Survey Model) : 3.2590 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2763 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0199 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.41E-010 Pa (5.56E-012 mm Hg) Log Koa (Koawin est ): 16.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.05E+003 Octanol/air (Koa) model: 6.08E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.8895 E-12 cm3/molecule-sec Half-Life = 0.467 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.607 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 719.1 Log Koc: 2.857 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.93 (estimated) Volatilization from Water: Henry LC: 8.4E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.37E+014 hours (5.709E+012 days) Half-Life from Model Lake : 1.495E+015 hours (6.228E+013 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.87e-005 11.2 1000 Water 44 1.44e+003 1000 Soil 55.9 2.88e+003 1000 Sediment 0.0929 1.3e+004 0 Persistence Time: 1.27e+003 hr
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